Similarity Mapplet: Interactive Visualization of the Directory of Useful Decoys and ChEMBL in High Dimensional Chemical Spaces

An Internet portal accessible at www.gdb.unibe.ch has been set up to automatically generate color-coded similarity maps of the ChEMBL database in relation to up to two sets of active compounds taken from the enhanced Directory of Useful Decoys (eDUD), a random set of molecules, or up to two sets of user-defined reference molecules. These maps visualize the relationships between the selected compounds and ChEMBL in six different high dimensional chemical spaces, namely MQN (42-D molecular quantum numbers), SMIfp (34-D SMILES fingerprint), APfp (20-D shape fingerprint), Xfp (55-D pharmacophore fingerprint), Sfp (1024-bit substructure fingerprint), and ECfp4 (1024-bit extended connectivity fingerprint). The maps are supplied in form of Java based desktop applications called “similarity mapplets” allowing interactive content browsing and linked to a “Multifingerprint Browser for ChEMBL” (also accessible directly at www.gdb.unibe.ch) to perform nearest neighbor searches. One can obtain six similarity mapplets of ChEMBL relative to random reference compounds, 606 similarity mapplets relative to single eDUD active sets, 30 300 similarity mapplets relative to pairs of eDUD active sets, and any number of similarity mapplets relative to user-defined reference sets to help visualize the structural diversity of compound series in drug optimization projects and their relationship to other known bioactive compounds.

(Table 2) Similarity Indexes (Pearson's correlation coefficient) of the silicoflagellate assemblages of IODP Exp302

The silicoflagellate and ebridian assemblages in early middle Eocene Arctic cores obtained by IODP Expedition 302 (ACEX) were studied in order to decipher the paleoceanography of the upper water column. The assemblages in Lithologic Unit 2 (49.7-45.1 Ma), one of the biosiliceous intervals, were usually endemic as compared to the assemblages that occurred outside of the Arctic Ocean. The presence of these endemic assemblages is probably due to a unique environmental setting, controlled by the degree of mixing between the low-salinity Arctic waters and relatively high salinity waters supplied from outside the Arctic Ocean, such as the Atlantic and possibly the Western Siberian Sea. Using the basin-to-basin fractionation model, the early middle Eocene Arctic Ocean corresponds to an estuarine circulation type, which includes the modern-day Black Sea. The abundant down-core occurrence of ebridians strongly suggests the past presence of low-salinity waters, and may indicate that low oxygen concentrations prevailed in the euphotic layer, on the basis of the ecology of the modern ebridian Hermesinum adriaticum.

Interface de recuperación para catálogos en línea con salidas ordenadas por probable relevancia

Se presenta el desarrollo de una interface de recuperación de información para catálogos en línea de acceso público (plataforma CDS/ISIS), basada en el concepto de similaridad para generar los resultados de una búsqueda ordenados por posible relevancia. Se expresan los fundamentos teóricos involucrados, para luego detallar la forma en que se efectuó su aplicación tecnológica, explícita a nivel de programación. Para finalizar se esbozan los problemas de implementación según el entorno

Interface de recuperación para catálogos en línea con salidas ordenadas por probable relevancia

Se presenta el desarrollo de una interface de recuperación de información para catálogos en línea de acceso público (plataforma CDS/ISIS), basada en el concepto de similaridad para generar los resultados de una búsqueda ordenados por posible relevancia. Se expresan los fundamentos teóricos involucrados, para luego detallar la forma en que se efectuó su aplicación tecnológica, explícita a nivel de programación. Para finalizar se esbozan los problemas de implementación según el entorno

A recursive algorithm to compute a basis of a similarity

Se definen conceptos y se aplica el teorema de Valverde para escribir un algoritmo que computa bases de similaridades. This paper studies sorne theory and methods to build a representation theorem basis of a similarity from the basis of its subsimilarities, providing an alternative recursive method to compute the basis of a similarity.

A collaborative filtering similarity measure based on singularities.

Recommender systems play an important role in reducing the negative impact of informa- tion overload on those websites where users have the possibility of voting for their prefer- ences on items. The most normal technique for dealing with the recommendation mechanism is to use collaborative filtering, in which it is essential to discover the most similar users to whom you desire to make recommendations. The hypothesis of this paper is that the results obtained by applying traditional similarities measures can be improved by taking contextual information, drawn from the entire body of users, and using it to cal- culate the singularity which exists, for each item, in the votes cast by each pair of users that you wish to compare. As such, the greater the measure of singularity result between the votes cast by two given users, the greater the impact this will have on the similarity. The results, tested on the Movielens, Netflix and FilmAffinity databases, corroborate the excellent behaviour of the singularity measure proposed.

A Balanced Memory-Based Collaborative Filtering Similarity Measure.

Collaborative filtering recommender systems contribute to alleviating the problem of information overload that exists on the Internet as a result of the mass use of Web 2.0 applications. The use of an adequate similarity measure becomes a determining factor in the quality of the prediction and recommendation results of the recommender system, as well as in its performance. In this paper, we present a memory-based collaborative filtering similarity measure that provides extremely high-quality and balanced results; these results are complemented with a low processing time (high performance), similar to the one required to execute traditional similarity metrics. The experiments have been carried out on the MovieLens and Netflix databases, using a representative set of information retrieval quality measures.

SSONDE: Semantic Similarity On liNked Data Entities

Linked data offers a promising setting to encode, publish and share metadata of resources. As the matter of fact, it is already adopted by data producers such as European Environment Agency, US and some EU Governs, whose first ambition is to share (meta)data making their processes more effective and transparent. Such as an increasing interest and involvement of data providers surely represents a genuine witness of the web of data success, but in a longer perspective, frameworks supporting linked data consumers in their decision making processes will be a compelling need. In this respect, the talk is introducing SSONDE, a framework enabling in detailed comparison, ranking and selection of linked data resources through the analysis of their RDF ontology driven metadata. SSONDE implements an instance similarity especially designed to support in resource selection, namely the process stakeholders engage to choose a set of resources suitable for a given analysis purpose: (i) it deploys an asymmetric similarity assessment to emphasize information about gains and losses the stakeholders get adopting a resource in place of another; (ii) it relies on an explicit formalization of contexts to tailor the similarity assessment with respect to specific user-defined selection goals. The talk aims at providing an insight on SSONDE instance similarity and it will briefly describe some examples of SSONDE deployment in the context of linked data consumption.

SPARQL-DL queries for antipattern detection

Ontology antipatterns are structures that reflect ontology modelling problems, they lead to inconsistencies, bad reasoning performance or bad formalisation of domain knowledge. Antipatterns normally appear in ontologies developed by those who are not experts in ontology engineering. Based on our experience in ontology design, we have created a catalogue of such antipatterns in the past, and in this paper we describe how we can use SPARQL-DL to detect them. We conduct some experiments to detect them in a large OWL ontology corpus obtained from the Watson ontology search portal. Our results show that each antipattern needs a specialised detection method.

Antipattern detection in web ontologies: an experiment using SPARQL queries

Ontology antipatterns are structures that reflect ontology modelling problems because they lead to inconsistencies, bad reasoning performance or bad formalisation of domain knowledge. We propose four methods for the detection of antipatterns using SPARQL queries.We conduct some experiments to detect antipattern in a corpus of OWL ontologies.

A new similarity function for generalized trapezoidal fuzzy numbers

Numerous authors have proposed functions to quantify the degree of similarity between two fuzzy numbers using various descriptive parameters, such as the geometric distance, the distance between the centers of gravity or the perimeter. However, these similarity functions have drawback for specific situations. We propose a new similarity measure for generalized trapezoidal fuzzy numbers aimed at overcoming such drawbacks. This new measure accounts for the distance between the centers of gravity and the geometric distance but also incorporates a new term based on the shared area between the fuzzy numbers. The proposed measure is compared against other measures in the literature.

On the generative equations of fractal self-similarity in granular media and the related PSD models

The physical appearance of granular media suggests the existence of geometrical scale invariance. The paper discuss how this physico-empirical property can be mathematically encoded leading to different generative models: a smooth one encoded by a differential equation and another encoded by an equation coming from a measure theoretical property.

Species richness and similarity of vascular plants in the Spanish dehesas at two spatial scales

Aims of study: The goals of this paper are to summarize and to compare plant species richness and floristic similarity at two spatial scales; mesohabitat (normal, eutrophic, and oligotrophic dehesas) and dehesa habitat; and to establish guidelines for conserving species diversity in dehesas. Area of study: We considered four dehesa sites in the western Peninsular Spain, located along a climatic and biogeographic gradient from north to south. Main results: Average alpha richness for mesohabitats was 75.6 species, and average alpha richness for dehesa sites was 146.3. Gamma richness assessed for the overall dehesa habitat was 340.0 species. The species richness figures of normal dehesa mesohabitat were significantly lesser than of the eutrophic mesohabitat and lesser than the oligotrophic mesohabitat too. No significant differences were found for species richness among dehesa sites. We have found more dissimilarity at local scale (mesohabitat) than at regional scale (habitat). Finally, the results of the similarity assessment between dehesa sites reflected both climatic and biogeographic gradients. Research highlights: An effective conservation of dehesas must take into account local and regional conditions all along their distribution range for ensuring the conservation of the main vascular plant species assemblages as well as the associated fauna

Federating queries in SPARQL 1.1: syntax, semantics and evaluation

Given the sustained growth that we are experiencing in the number of SPARQL endpoints available, the need to be able to send federated SPARQL queries across these has also grown. To address this use case, the W3C SPARQL working group is defining a federation extension for SPARQL 1.1 which allows for combining graph patterns that can be evaluated over several endpoints within a single query. In this paper, we describe the syntax of that extension and formalize its semantics. Additionally, we describe how a query evaluation system can be implemented for that federation extension, describing some static optimization techniques and reusing a query engine used for data-intensive science, so as to deal with large amounts of intermediate and final results. Finally we carry out a series of experiments that show that our optimizations speed up the federated query evaluation process.